| Abstract | The geometric structures and properties of high-energy density of nitrogen cluster N60 were studied theoretically. Stable N60 forms concave cage, different from that of fullerene, of S6 symmetry with 12 concave atoms at the HF/6-31G* level. The B3LYP/6-31G* level result shows that the cage-shaped complex is formed by six chain-shaped N10. The result suggests that N60 could dissociate into six N10 or, maybe, it can be synthesized by six chain-shaped N10 clusters. We calculated that N60 releases 1622.9 kcal/mol (B3LYP/6-31G* level) of energy by dissociating into 30 nitrogen molecules. |
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